3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene

C15H16Br2O2S — CID 63441143

IUPAC3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
SMILESCCOc1cc(Br)c(C(Br)c2ccsc2)cc1OCC
InChIInChI=1S/C15H16Br2O2S/c1-3-18-13-7-11(12(16)8-14(13)19-4-2)15(17)10-5-6-20-9-10/h5-9,15H,3-4H2,1-2H3
InChIKeyBXPFSXUVTNRABD-UHFFFAOYSA-N
MW420.17 g/mol
LogP5.79
Rot. Bonds6

About 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene

3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene (PubChem CID 63441143) has the molecular formula C15H16Br2O2S and a molecular weight of 420.17 g/mol. Its IUPAC name is 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
PubChem CID63441143
Molecular FormulaC15H16Br2O2S
Molecular Weight420.17 g/mol
Exact Mass417.92
IUPAC Name3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
SMILESCCOc1cc(Br)c(C(Br)c2ccsc2)cc1OCC
InChIInChI=1S/C15H16Br2O2S/c1-3-18-13-7-11(12(16)8-14(13)19-4-2)15(17)10-5-6-20-9-10/h5-9,15H,3-4H2,1-2H3
InChIKeyBXPFSXUVTNRABD-UHFFFAOYSA-N
XLogP5.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.17
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
CID 63441726
(5-bromo-2-ethoxyphenyl)-thiophen-3-ylmethanamine
CID 43464834
3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 61096009
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 63435890
3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene
CID 65432606
(R)-(2-bromo-4,5-dimethoxyphenyl)-thiophen-3-ylmethanamine
CID 171198892
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
(2-bromo-4,5-diethoxyphenyl)-(3-chlorothiophen-2-yl)methanol
CID 80644142
(2-bromo-4,5-diethoxyphenyl)-thiophen-2-ylmethanamine
CID 43464721
1-bromo-4,5-diethoxy-2-iodobenzene
CID 81479058
3-[bromo(thiophen-3-yl)methyl]-2,5-dimethylthiophene
CID 61098752

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene?
The IUPAC name of 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene (CID 63441143) is 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene?
The canonical SMILES for 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene is CCOc1cc(Br)c(C(Br)c2ccsc2)cc1OCC.
What is the InChIKey of 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene?
The InChIKey is BXPFSXUVTNRABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2O2S/c1-3-18-13-7-11(12(16)8-14(13)19-4-2)15(17)10-5-6-20-9-10/h5-9,15H,3-4H2,1-2H3.
What are the key properties of 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene?
3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene has a molecular weight of 420.17 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 63441143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).